compound 5b [PMID: 31287314]   Click here for help

GtoPdb Ligand ID: 10434

Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Compound 5b is a hybrid molecule that contains carbonic anhydrase inhibitor compound 5a [PMID: 31287314], attached to a carbon monoxide (CO) releasing molecule (CORM) [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 80.57
Molecular weight 495.88
XLogP -0.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES [O]#C[Co]1(C#[O])(C#[O])C2C1([Co]2(C#[O])(C#[O])C#[O])CNc1ccc(cc1)S(=O)(=O)N
Isomeric SMILES [O]#C[Co]1(C#[O])(C#[O])C2C1([Co]2(C#[O])(C#[O])C#[O])CNc1ccc(cc1)S(=O)(=O)N
InChI InChI=1S/C9H10N2O2S.6CO.2Co/c1-2-7-11-8-3-5-9(6-4-8)14(10,12)13;6*1-2;;/h1,3-6,11H,7H2,(H2,10,12,13);;;;;;;;
InChI Key QMTFSGDBEOQNOF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 385612194
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